2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

C14H15F3N2S — CID 115066686

IUPAC2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)SC2C1
InChIInChI=1S/C14H15F3N2S/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2
InChIKeyDMCZWXOKHCRDOE-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.45
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (PubChem CID 115066686) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
PubChem CID115066686
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(C(F)(F)F)c3)SC2C1
InChIInChI=1S/C14H15F3N2S/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2
InChIKeyDMCZWXOKHCRDOE-UHFFFAOYSA-N
XLogP3.45
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (CID 115066686) is 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is NC1CCC2N=C(c3cccc(C(F)(F)F)c3)SC2C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The InChIKey is DMCZWXOKHCRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c15-14(16,17)9-3-1-2-8(6-9)13-19-11-5-4-10(18)7-12(11)20-13/h1-3,6,10-12H,4-5,7,18H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine has a molecular weight of 300.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115066686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).